[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate

C16H11F2NO6 — CID 7484674

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccccc1O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO6/c17-16(18)24-12-6-5-9(7-13(12)25-16)19-14(21)8-23-15(22)10-3-1-2-4-11(10)20/h1-7,20H,8H2,(H,19,21)
InChIKeyXUSCCPSSNLELKZ-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.51
Rot. Bonds4

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 7484674) has the molecular formula C16H11F2NO6 and a molecular weight of 351.26 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID7484674
Molecular FormulaC16H11F2NO6
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccccc1O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO6/c17-16(18)24-12-6-5-9(7-13(12)25-16)19-14(21)8-23-15(22)10-3-1-2-4-11(10)20/h1-7,20H,8H2,(H,19,21)
InChIKeyXUSCCPSSNLELKZ-UHFFFAOYSA-N
XLogP2.51
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602604
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
CID 7522782
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate (CID 7484674) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate is O=C(COC(=O)c1ccccc1O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is XUSCCPSSNLELKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO6/c17-16(18)24-12-6-5-9(7-13(12)25-16)19-14(21)8-23-15(22)10-3-1-2-4-11(10)20/h1-7,20H,8H2,(H,19,21).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 351.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 7484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).